Kinetics of decomposition and isomerization of methylcyclohexane: Starting point for studying mono-alkylated cyclohexanes combustion

Feng Zhang*, Guangju Liu, Zhandong Wang, Zhaohui Wang, Lidong Zhang, Yuyang Li, Fei Qi

*Corresponding author for this work

Research output: Contribution to conferencePaperpeer-review

Abstract

Mono-alkylated cyclohexane is one of typical constituents existing in practical fuels, especially in jet fuel. As the first step to study the combustion chemistry of monoalkylated cyclohexanes, the unimolecular reactions of the methylcyclohexane (MCH) were investigated by combined theoretical calculations and experimental measurements for MCH pyrolysis in the present work. The temperature and pressure dependent kinetics of unimolecular reactions of MCH including its dissociation and isomerization channels were computed by high level quantum chemical calculations and RRKM/master equation simulations, which also revealed the competition relationship between the two channels. The theoretical predictions were validated by the experimental observations including species identification measured by photoionization efficiency spectra.

Original languageEnglish (US)
StatePublished - Jan 1 2013
Event9th Asia-Pacific Conference on Combustion, ASPACC 2013 - Gyeongju, Korea, Republic of
Duration: May 19 2013May 22 2013

Other

Other9th Asia-Pacific Conference on Combustion, ASPACC 2013
CountryKorea, Republic of
CityGyeongju
Period05/19/1305/22/13

ASJC Scopus subject areas

  • Environmental Engineering

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